(3-fluoroadamantan-1-yl)methanol

• ChemBase ID: 64006
• Molecular Formular: C11H17FO
• Molecular Mass: 184.2504832
• Monoisotopic Mass: 184.12634338
• SMILES: C1C2(CC3CC(CC1C3)(C2)F)CO
• Canonical SMILES: OCC12CC3CC(C1)CC(C2)(C3)F
• InChI: InChI=1S/C11H17FO/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9,13H,1-7H2
• InChIKey: HSPPHIJMDJLXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoroadamantan-1-yl)methanol
• IUPAC Traditional name: (3-fluoroadamantan-1-yl)methanol
• Synonyms: 3-Fluoroadamantane-1-methanol

Database IDs

• CAS Number: 106094-47-7
• MDL Number: MFCD18800687
• PubChem SID: 162029745
• PubChem CID: 21634598

CALCULATED PROPERTIES

• Acid pKa: 15.10377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4831971
• LogD (pH = 7.4): 1.4831971
• Log P: 1.4831971
• Molar Refractivity: 48.4358 cm^3
• Polarizability: 19.129372 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%